We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum calculations with the microscopic polarization response of a polar solvent expressed in terms of its polarization structure factors. The procedure is tested ...

Thermal rearrangement of 7,7-dichloro-[a,c]-dibenzo-[4,1,0]-bicycloheptane (1) to 5,6-dichloro-5Hdibenzo-[a,c]-cycloheptene (2) was studied in the solid phase and in solvents with different polarities. Thefirst-order constants at various temperatures for the rearrangement process were evaluated from theabsorption time data. The activation parameters for this rearrangement were obtained from the...

in this study, the recycling possibility of residual oil fly ash (rofa) towards preparing activated carbon and its application in environmental remediation through adsorbing cu (ii) and pb (ii) ions from aqueous solutions were investigated. activated carbons were prepared using two different physical activation methods such as under steam flow at 950 0c, and combined steam and co2 flow at 850 0...

We mathematically explore a model for the shortness and security for passwords that are stored in hashed form. The model is implicitly in the NIST publication [8] and is based on conditions of the Shannon, Guessing and Min Entropy. In addition we establish various new relations between these three notions of entropy, providing strong improvements on existing bounds such as the McEliece-Yu bound...

In this thesis, we provide an initial investigation into bounds for topological entropy of switched linear systems. Entropy measures, roughly, the information needed to describe the behavior of a system with finite precision on finite time horizons, in the limit. After working out entropy computations in detail for the scalar switched case, we review the linear time-invariant nonscalar case, an...

The objective of this work is to obtain the thermodynamic parameters (the changes in enthalpy, Gibbs free energy, and entropy) two degradation steps observed three novel families organometallic dendrimers. isoconversional Flynn–Wall–Ozawa (FWO) model was employed calculate effective activation energy pre-exponential factor. enthalpy entropy revealed a quite consistent tendency with whereas chan...

the mechanical aspect of entropy-exergy relationship, together with the thermal aspect usually consid-ered, leads to an extended formulation of physical exergy based on both maximum useful work and maximum useful heat that are the outcome of available energy of a thermodynamic system. this approach suggests that a mechanical entropy can be studied, in addition to the already used thermal entrop...

The entropy of activation for the synthesis of Ile-tRNA is high and positive. The only likely source of a high delta S is the loss of structured water as the enzyme . substrate complex moves toward the transition state. This requires a change in the orientation or nature of water-organizing residues in the interface between the enzyme . substrate complex and the water. Such changes, which may b...

Dislocation nucleation is essential to our understanding of plastic deformation, ductility, and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms of dislocation nucleation, but its limited timescale remains a significant challenge for studying nucleation at experimentally relevant conditions. Here we...